[rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis

Yasmin, S. and Rabi, S. and Chakraborty, A. and Kwong, Huey Chong * and Tiekink, Edward R. T. * and Roy, T. G. (2021) [rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis. Acta Crystallographica Section E Crystallographic Communications, 77 (12). pp. 1316-1322. ISSN 2056-9890

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Abstract

The title CuII macrocyclic complex salt tetra­hydrate, [Cu(C22H46N6O2)](C2H3O2)2·4H2O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N4O2) tetra­gonally distorted coordination geometry; the N atoms are derived from the macrocycle and the O atoms from weakly associated [3.2048 (15) Å] acetate anions. Further stability to the three-ion aggregate is provided by intra­molecular amine-N—H...O(carboxyl­ate) hydrogen bonds. Hydrogen bonding is also prominent in the mol­ecular packing with amide-N—H...O(amide) inter­actions, leading to eight-membered {...HNCO}2 synthons, amide-N—H...O(water), water-O—H...O(carboxyl­ate) and water-O—H...O(water) hydrogen bonds featuring within the three-dimensional architecture. The calculated Hirshfeld surfaces for the individual components of the asymmetric unit differentiate the water mol­ecules owing to their distinctive supra­molecular association. For each of the anion and cation, H...H contacts predominate (50.7 and 65.2%, respectively) followed by H...O/O...H contacts (44.5 and 29.9%, respectively).

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